[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride

C15H25ClN2O2 — CID 173156898

IUPAC[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride
SMILESCC/C=C/C=C/OC(=O)CN1C=CN(CCCC)C1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2;/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3;1H/b7-5+,12-8+;
InChIKeyRHYWMIKVKYLHPZ-VHPUFIFYSA-N
MW300.83 g/mol
LogP3.28
Rot. Bonds8

About [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride

[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride (PubChem CID 173156898) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Name[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride
PubChem CID173156898
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride
SMILESCC/C=C/C=C/OC(=O)CN1C=CN(CCCC)C1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2;/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3;1H/b7-5+,12-8+;
InChIKeyRHYWMIKVKYLHPZ-VHPUFIFYSA-N
XLogP3.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate
CID 140524680
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
hexa-1,3-dienyl butanoate
CID 140756299
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-octyl-3-undecyl-2H-imidazole
CID 69389433
formyl 2-(3-methyl-2H-imidazol-1-yl)acetate
CID 175474682
1-butyl-3-ethyl-2H-imidazole;hydroiodide
CID 173049590
1-butyl-3-(methoxymethyl)-2H-imidazole
CID 68589891
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride?
The IUPAC name of [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride (CID 173156898) is [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride.
What is the SMILES notation for [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride?
The canonical SMILES for [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride is CC/C=C/C=C/OC(=O)CN1C=CN(CCCC)C1.Cl.
What is the InChIKey of [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride?
The InChIKey is RHYWMIKVKYLHPZ-VHPUFIFYSA-N. The full InChI is InChI=1S/C15H24N2O2.ClH/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2;/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3;1H/b7-5+,12-8+;.
What are the key properties of [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride?
[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride is sourced from PubChem (CID 173156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).